MassBank Record: AU110702

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Metoprolol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU110702
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1107

CH$NAME: Metoprolol CH$NAME: 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H25NO3 CH$EXACT_MASS: 267.1834437 CH$SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1 CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3 CH$LINK: CAS 37350-58-6 CH$LINK: CHEBI 6904 CH$LINK: KEGG D02358 CH$LINK: PUBCHEM CID:4171 CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4027 CH$LINK: COMPTOX DTXSID2023309
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 4.737 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 264.1959 MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014i-0390000000-2cd31cd748cbc6126607 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.1065 C6H14NO+ 1 116.107 -3.93 121.0639 C8H9O+ 1 121.0648 -6.99 131.0841 C10H11+ 1 131.0855 -11.1 133.0637 C9H9O+ 1 133.0648 -8.57 147.0795 C10H11O+ 1 147.0804 -6.39 148.0746 C9H10NO+ 1 148.0757 -7.2 159.0793 C11H11O+ 1 159.0804 -6.96 160.0824 C10[13]CH11O+ 1 160.0843 -12.19 161.094 C11H13O+ 1 161.0961 -13.23 165.0899 C10H13O2+ 1 165.091 -6.44 176.1058 C11H14NO+ 1 176.107 -6.75 177.0896 C11H13O2+ 1 177.091 -7.87 179.1052 C11H15O2+ 1 179.1067 -8.36 191.1058 C12H15O2+ 1 191.1067 -4.47 192.1091 C11[13]CH15O2+ 1 192.1106 -7.56 194.1161 C11H16NO2+ 1 194.1176 -7.33 218.1529 C14H20NO+ 1 218.1539 -4.68 226.1429 C12H20NO3+ 1 226.1438 -3.92 227.1465 C11[13]CH20NO3+ 1 227.1477 -5.15 250.1792 C15H24NO2+ 1 250.1802 -3.97 268.1903 C15H26NO3+ 1 268.1907 -1.73 269.1937 C14[13]CH26NO3+ 1 269.1946 -3.48 270.1959 C13[13]C2H26NO3+ 1 270.198 -7.68 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 116.1065 42668 29 121.0639 47652 33 131.0841 8224 5 133.0637 43468 30 147.0795 8656 6 148.0746 13040 9 159.0793 95428 66 160.0824 11348 7 161.094 7380 5 165.0899 37872 26 176.1058 50132 34 177.0896 33252 23 179.1052 9908 6 191.1058 156032 108 192.1091 18044 12 194.1161 36436 25 218.1529 39612 27 226.1429 69556 48 227.1465 8944 6 250.1792 25648 17 268.1903 1439136 999 269.1937 206388 143 270.1959 19340 13 //